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Compound Detail

CHEMBL1438439

IRIGENOL
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O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1438439
Name IRIGENOL
Phase Preclinical
Structure Type MOL
InChI Key DFURNQJNFBMYHM-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

318.2
MW (Da)
1.69
ALogP
8
HBA
6
HBD
151.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O8
MW 318.24
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 1.39

Activity Summary

IC50 6 meas. best 6.37
Kd 2 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Regulator of G-protein signaling 17
CHEMBL4295974
 IC50 6.37 4.74 423.2 5
Receptor-type tyrosine-protein phosphatase S
CHEMBL2396508
 IC50 6.3 6.3 500.0 1
Regulator of G-protein signaling 17
CHEMBL4295974
 Kd 6.15 6.15 714.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Regulator of G-protein signaling 17 IC50 = 423.2 nM 6.37 Inhibition of RGS17 (unknown origin) assessed as reduction in RGS17 interaction ... -
Receptor-type tyrosine-protein phosphatase S IC50 = 500.0 nM 6.3 Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nit... 26602279
Regulator of G-protein signaling 17 Kd = 714.0 nM 6.15 Binding affinity to RGS17 (unknown origin) by ITC assay -
Regulator of G-protein signaling 17 IC50 = 35000.0 nM 4.46 Inhibition of RGS17 (unknown origin) GAP activity in presence of GTP by malachit... 28621943
Regulator of G-protein signaling 17 IC50 = 35510.0 nM 4.45 Inhibition of RGS17 (unknown origin) in presence of and ATP Galpha-o by Malachit... -
Regulator of G-protein signaling 17 IC50 = 47200.0 nM 4.33 Inhibition of wild type GST-tagged RGS17 (unknown origin) interaction with bioti... 28621943
Regulator of G-protein signaling 17 IC50 = 81800.0 nM 4.09 Inhibition of RGS17 (unknown origin) C117A mutant interaction with biotinylated ... 28621943

Literature References

PubMed DOI Target Context # Activities
28621943 10.1021/acs.jnatprod.7b00112 Regulator of G-protein signaling 17 9
26602279 10.1016/j.bmcl.2015.11.026 Receptor-type tyrosine-protein phosphatase S 3
28621943 10.1021/acs.jnatprod.7b00112 Unchecked 2
28621943 10.1021/acs.jnatprod.7b00112 HEK293 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
26602279 10.1016/j.bmcl.2015.11.026 Receptor-type tyrosine-protein phosphatase alpha 1
26602279 10.1016/j.bmcl.2015.11.026 Tyrosine-protein phosphatase non-receptor type 1 1
26602279 10.1016/j.bmcl.2015.11.026 Tyrosine-protein phosphatase non-receptor type 6 1
26602279 10.1016/j.bmcl.2015.11.026 PC-12 1
27641467 10.1016/j.bmcl.2016.09.019 Translin-associated protein X 1
28621943 10.1021/acs.jnatprod.7b00112 No relevant target 1
28621943 10.1021/acs.jnatprod.7b00112 A549 1

Data from ChEMBL 36 via Core Engine